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Quantum ring-polymer contraction method : including nuclear quantum effects at no additional computational cost in comparison toab initiomolecular dynamics
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Johnson, Christopher B., Spura, Thomas, Habershon, Scott and Kühne, Thomas D. (2016) Quantum ring-polymer contraction method : including nuclear quantum effects at no additional computational cost in comparison toab initiomolecular dynamics. Physical Review E, 93 (4). doi:10.1103/PhysRevE.93.043305 ISSN 1539-3755.
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Official URL: http://dx.doi.org/10.1103/PhysRevE.93.043305
Abstract
We present a simple and accurate computational method which facilitates ab initio path-integral molecular dynamics simulations, where the quantum-mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computational cost in comparison to the corresponding calculation using classical nuclei. The predictive power of the proposed quantum ring-polymer contraction method is demonstrated by computing various static and dynamic properties of liquid water at ambient conditions using density functional theory. This development will enable routine inclusion of nuclear quantum effects in ab initio molecular dynamics simulations of condensed-phase systems.
Item Type: | Journal Article | ||||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||
Journal or Publication Title: | Physical Review E | ||||||
Publisher: | American Physical Society | ||||||
ISSN: | 1539-3755 | ||||||
Official Date: | 7 April 2016 | ||||||
Dates: |
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Volume: | 93 | ||||||
Number: | 4 | ||||||
DOI: | 10.1103/PhysRevE.93.043305 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Restricted or Subscription Access |
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